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Showing NP-Card for (s)-alyssin (NP0208964)

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Record Information
Version2.0
Created at2022-09-05 06:11:20 UTC
Updated at2022-09-05 06:11:20 UTC
NP-MRD IDNP0208964
Secondary Accession NumbersNone
Natural Product Identification
Common Name(s)-alyssin
DescriptionUNII-CXL9G98TPI belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). (s)-alyssin is found in Aurinia sinuata, Erysimum cuspidatum and Sabia japonica. Based on a literature review very few articles have been published on UNII-CXL9G98TPI.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0208964 ((s)-alyssin)


  Mrv1652309052208112D          

 11 10  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
Download

3D MOL for NP0208964 ((s)-alyssin)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.9797    0.1488   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    0.7791    0.5389 S   0  0  0  0  0  3  0  0  0  0  0  0
    3.1564    0.2779    2.0888 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2425   -0.1892    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2685    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.5175    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -0.4113   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    0.9602   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    1.4982   -0.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    0.7029   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0872   -0.0468    0.9531 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.8646   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.8779   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    0.1272    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    0.0038   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.2518    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    1.3588    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.0292    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.5732    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -0.1866    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.8043   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -1.0744   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.6583   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.8988   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for NP0208964 ((s)-alyssin)


  Mrv1652309052208112D          

 11 10  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    1.7605   -2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0208964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@+]([O-])CCCCCN=C=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1

> <INCHI_KEY>
IUUQPVQTAUKPPB-NSHDSACASA-N

> <FORMULA>
C7H13NOS2

> <MOLECULAR_WEIGHT>
191.31

> <EXACT_MASS>
191.043856391

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.364269693628092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-isothiocyanato-5-[(S)-methanesulfinyl]pentane

> <JCHEM_LOGP>
0.6643397560000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5023383983849086

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
54.1687

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-isothiocyanato-5-[(S)-methanesulfinyl]pentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0208964 ((s)-alyssin)

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PDB for NP0208964 ((s)-alyssin)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.286  -3.437   0.000  0.00  0.00           S+1
HETATM    3  O   UNK     0       3.286  -4.977   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      13.956  -1.897   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0208964 ((s)-alyssin)
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SMILES for NP0208964 ((s)-alyssin)
C[S@+]([O-])CCCCCN=C=S
Download
INCHI for NP0208964 ((s)-alyssin)
InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H13NOS2
Average Mass191.3100 Da
Monoisotopic Mass191.04386 Da
IUPAC Name1-isothiocyanato-5-[(S)-methanesulfinyl]pentane
Traditional Name1-isothiocyanato-5-[(S)-methanesulfinyl]pentane
CAS Registry NumberNot Available
SMILES
C[S@+]([O-])CCCCCN=C=S
InChI Identifier
InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1
InChI KeyIUUQPVQTAUKPPB-NSHDSACASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aurinia sinuataLOTUS Database
Erysimum cuspidatumLOTUS Database
Sabia japonicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfoxides  
Sub ClassNot Available
Direct ParentSulfoxides  
Alternative Parents
Substituents
  • Sulfoxide
    • 

  • Isothiocyanate
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Sulfinyl compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.66ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.17 m³·mol⁻¹ChemAxon
Polarizability21.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57643629  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound51548324  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]